N,N-dimethyl-4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 478297
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-20(2)18(25)23-9-5-15(6-10-23)17(24)22-13-11-21(12-14-22)16-3-7-19-8-4-16/h3-4,7-8,15H,5-6,9-14H2,1-2H3
• InChIKey: VMTGBFMZNSDIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2179734
• LogD (pH = 7.4): -1.0696642
• Log P: -0.23504208
• 摩尔折射率: 97.1186 cm^3
• 极化性: 36.62175 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.06
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2